N-(butan-2-yl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 820407
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(C(=O)NC(CC)C)CC2)cnc1C
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCO1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-4-12(2)22-20(26)25-8-7-15-14(11-25)10-21-13(3)17(15)18-23-19(28-24-18)16-6-5-9-27-16/h10,12,16H,4-9,11H2,1-3H3,(H,22,26)
• InChIKey: WGKSQKBIHHQREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-N-(sec-butyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-(sec-butyl)-6-methyl-5-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.561418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1163406
• LogD (pH = 7.4): 2.1393807
• Log P: 2.139683
• 摩尔折射率: 116.0885 cm^3
• 极化性: 40.286285 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.83
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4